MMsINC Database Search


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MMsINC code: MMs00262871

Type: Neutral
Formula: C₁₅H₂₀N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC#N)N1CCCCCC1)C

InChI:

InChI=1/C15H20N6O2/c1-19-12-11(13(22)18-15(19)23)21(10-6-7-16)14(17-12)20-8-4-2-3-5-9-20/h2-6,8-10H2,1H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9304 kcal/mol

Physical Properties
Molecular Weight: 316.365 g/mol	logS: -2.53868	SlogP: 1.74318	Reactive groups: 0

Topological Properties
Globularity: 0.125863	Sterimol/B1: 2.02852	Sterimol/B2: 3.38843	Sterimol/B3: 4.33033
Sterimol/B4: 10.0714	Sterimol/L: 13.9941

Surface and Volume Properties
Accessible surface: 527.056	Positive charged surface: 384.271	Negative charged surface: 142.786	Volume: 295.5
Hydrophobic surface: 315.691	Hydrophilic surface: 211.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.